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Molecule
3,4,5-Trimethoxybenzohydrazide
CAS: 3291-03-0 · C10H14N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3291-03-0
- Molecular Formula
- C10H14N2O4
- Molecular Mass
- 226.23 g/mol
Identifiers
CAS Registry Number
3291-03-0
SMILES
COc1cc(C(O)=NN)cc(OC)c1OC
InChI Key
KQXHMNUXNHQSOW-UHFFFAOYSA-N
InChI
InChI=1S/C10H14N2O4/c1-14-7-4-6(10(13)12-11)5-8(15-2)9(7)16-3/h4-5H,11H2,1-3H3,(H,12,13)
Names and Synonyms
- 3,4,5-Trimethoxybenzohydrazide Systematic Name
- Benzoic acid, 3,4,5-trimethoxy-, hydrazide Synonym
- 3,4,5-Trimethoxybenzoic acid hydrazide Synonym
- 3,4,5-Trimethoxybenzoic hydrazide Synonym
- (3,4,5-Trimethoxybenzoyl)hydrazine Synonym
- 3,4,5-Trimethoxybenzohydrazide Synonym
- NSC 39075 Synonym
- 3,4,5-Trimethoxybenzoylhydrazide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 158-159 °C | CAS Common Chemistry |
| Molecular Mass | 226.23 g/mol | CAS Common Chemistry |
| 226.232 g/mol | RDKit | |
| Canonical SMILES | O=C(NN)C1=CC(OC)=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N2O4/c1-14-7-4-6(10(13)12-11)5-8(15-2)9(7)16-3/h4-5H,11H2,1-3H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=KQXHMNUXNHQSOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4,5-Trimethoxybenzohydrazide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.30000000000001 Ų | RDKit |
| 86.3 Ų | RDKit | |
| LogP | 0.8907 | RDKit |
| Molar Refractivity | 59.45120000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 226.095356928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 226.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14N2O4.
